2-({[(tert-butoxy)carbonyl]amino}methyl)-2-ethylbutanoic acid

• ChemBase ID: 242364
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(C(=O)O)(CNC(=O)OC(C)(C)C)(CC)CC
• Canonical SMILES: CCC(C(=O)O)(CNC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C12H23NO4/c1-6-12(7-2,9(14)15)8-13-10(16)17-11(3,4)5/h6-8H2,1-5H3,(H,13,16)(H,14,15)
• InChIKey: MAGZMMZGWAGCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(tert-butoxy)carbonyl]amino}methyl)-2-ethylbutanoic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}-2-ethylbutanoic acid
• Synonyms: 2-({[(tert-butoxy)carbonyl]amino}methyl)-2-ethylbutanoic acid

Database IDs

• MDL Number: MFCD22566037
• PubChem SID: 164298274
• PubChem CID: 71757000

CALCULATED PROPERTIES

• Acid pKa: 4.61342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6311612
• LogD (pH = 7.4): -0.14535387
• Log P: 2.5697725
• Molar Refractivity: 63.8533 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%